----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:43:40.562 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node310 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211121112111111111111111111111111111111111111111111111111111 111111111112222 # atoms in fragment 1/2: 80 7 fragment masses (1/2) : 524.66 20.05 CMA distance (Bohr) : 3.312 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 192 : : # atomic orbitals 191 : : # shells 121 : : # electrons 192 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -103.1208525 -0.103121E+03 0.148E-04 2.22 0.0 T 2 -103.1208525 0.522704E-09 0.127E-04 2.22 84.3 T 3 -103.1208525 -0.115381E-08 0.749E-05 2.22 143.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6979448 -18.9920 ... ... ... ... 91 2.0000 -0.3977960 -10.8246 92 2.0000 -0.3970684 -10.8048 93 2.0000 -0.3756459 -10.2218 94 2.0000 -0.3663562 -9.9691 95 2.0000 -0.3544346 -9.6447 96 1.0000 -0.3201247 -8.7110 97 1.0000 -0.3113646 -8.4727 (HOMO) 98 -0.2298731 -6.2552 (LUMO) 99 -0.2230967 -6.0708 100 -0.2119568 -5.7676 101 -0.2102571 -5.7214 102 -0.2011869 -5.4746 ... ... ... 191 2.0438428 55.6158 ------------------------------------------------------------- HL-Gap 0.0814915 Eh 2.2175 eV Fermi-level -0.3039493 Eh -8.2709 eV transition dipole moment (au) for excitation: 96 97 X Y Z -0.2038 -0.2037 0.1355 total (au/Debye): 0.318 0.809 dE (eV) : 0.238 oscillator strength : 0.83738E-03 SCC (total) 0 d, 0 h, 0 min, 0.139 sec SCC setup ... 0 min, 0.003 sec ( 2.435%) Dispersion ... 0 min, 0.002 sec ( 1.722%) classical contributions ... 0 min, 0.000 sec ( 0.312%) integral evaluation ... 0 min, 0.013 sec ( 9.191%) iterations ... 0 min, 0.031 sec ( 22.591%) molecular gradient ... 0 min, 0.045 sec ( 32.142%) printout ... 0 min, 0.044 sec ( 31.580%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -101.781541874176 Eh :: :: total w/o Gsasa/hb -101.753781653570 Eh :: :: gradient norm 0.079055854189 Eh/a0 :: :: HOMO-LUMO gap 2.217497711211 eV :: ::.................................................:: :: SCC energy -103.120852537828 Eh :: :: -> isotropic ES 0.120961168654 Eh :: :: -> anisotropic ES 0.018030742783 Eh :: :: -> anisotropic XC 0.066336164631 Eh :: :: -> dispersion -0.110419771469 Eh :: :: -> Gsolv -0.071314306053 Eh :: :: -> Gelec -0.043554085447 Eh :: :: -> Gsasa -0.032284100478 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.332756728841 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999987647493 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 261 : : ANC micro-cycles 20 : : degrees of freedom 255 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.4326662746678862E-002 Lowest eigenvalues of input Hessian 0.010000 0.013790 0.014267 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.014408 0.014463 0.014556 0.014559 0.014743 0.014960 0.015093 0.015226 0.015391 Highest eigenvalues 1.465899 1.466959 1.477484 1.823899 1.836453 1.838451 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -103.1208525 -0.103121E+03 0.575E-05 2.22 0.0 T 2 -103.1208525 0.316476E-10 0.752E-05 2.22 142.6 T 3 -103.1208525 -0.708411E-10 0.248E-05 2.22 432.0 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.044 sec * total energy : -101.7815419 Eh change -0.1088551E-09 Eh gradient norm : 0.0790558 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2974913 α lambda -0.1370069E-01 maximum displ.: 0.0893977 α in ANC's #67, #168, #139, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -103.1961268 -0.103196E+03 0.214E-01 2.28 0.0 T 2 -103.1960948 0.319742E-04 0.266E-01 2.29 1.0 T 3 -103.1963535 -0.258741E-03 0.116E-01 2.29 1.0 T 4 -103.1963028 0.506750E-04 0.432E-02 2.28 1.0 T 5 -103.1963772 -0.743699E-04 0.244E-02 2.28 1.0 T 6 -103.1963827 -0.545733E-05 0.118E-02 2.28 1.0 T 7 -103.1963835 -0.819884E-06 0.554E-03 2.28 1.9 T 8 -103.1963838 -0.320777E-06 0.368E-03 2.28 2.9 T 9 -103.1963841 -0.240606E-06 0.155E-03 2.28 6.9 T 10 -103.1963841 -0.207879E-07 0.498E-04 2.28 21.5 T 11 -103.1963841 -0.226365E-08 0.366E-04 2.28 29.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.045 sec * total energy : -101.7904104 Eh change -0.8868546E-02 Eh gradient norm : 0.0291455 Eh/α predicted -0.7457542E-02 ( -15.91%) displ. norm : 0.2910117 α lambda -0.3478225E-02 maximum displ.: 0.1120678 α in ANC's #30, #17, #70, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -103.2309955 -0.103231E+03 0.829E-02 2.27 0.0 T 2 -103.2310106 -0.150458E-04 0.826E-02 2.26 1.0 T 3 -103.2310641 -0.535669E-04 0.530E-02 2.27 1.0 T 4 -103.2310575 0.667124E-05 0.274E-02 2.27 1.0 T 5 -103.2310676 -0.100905E-04 0.995E-03 2.26 1.1 T 6 -103.2310737 -0.611168E-05 0.406E-03 2.27 2.6 T 7 -103.2310738 -0.153135E-06 0.207E-03 2.26 5.2 T 8 -103.2310738 -0.867273E-08 0.117E-03 2.26 9.2 T 9 -103.2310739 -0.152313E-07 0.706E-04 2.26 15.2 T 10 -103.2310739 -0.312366E-08 0.259E-04 2.26 41.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.045 sec * total energy : -101.7924598 Eh change -0.2049374E-02 Eh gradient norm : 0.0094120 Eh/α predicted -0.1886394E-02 ( -7.95%) displ. norm : 0.2334862 α lambda -0.9043615E-03 maximum displ.: 0.0952715 α in ANC's #17, #30, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -103.2340137 -0.103234E+03 0.546E-02 2.26 0.0 T 2 -103.2339980 0.156703E-04 0.799E-02 2.25 1.0 T 3 -103.2340339 -0.358602E-04 0.256E-02 2.25 1.0 T 4 -103.2340258 0.809987E-05 0.183E-02 2.25 1.0 T 5 -103.2340347 -0.890914E-05 0.664E-03 2.25 1.6 T 6 -103.2340352 -0.529518E-06 0.280E-03 2.25 3.8 T 7 -103.2340355 -0.213166E-06 0.922E-04 2.25 11.6 T 8 -103.2340355 -0.719432E-08 0.628E-04 2.25 17.1 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.045 sec * total energy : -101.7931397 Eh change -0.6799199E-03 Eh gradient norm : 0.0065527 Eh/α predicted -0.4768720E-03 ( -29.86%) displ. norm : 0.4104699 α lambda -0.1046453E-02 maximum displ.: 0.1839377 α in ANC's #17, #14, #30, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -103.2299721 -0.103230E+03 0.840E-02 2.23 0.0 T 2 -103.2299265 0.456509E-04 0.115E-01 2.21 1.0 T 3 -103.2300133 -0.868324E-04 0.400E-02 2.22 1.0 T 4 -103.2299905 0.227873E-04 0.326E-02 2.22 1.0 T 5 -103.2300161 -0.255478E-04 0.924E-03 2.22 1.2 T 6 -103.2300163 -0.194062E-06 0.427E-03 2.22 2.5 T 7 -103.2300168 -0.521529E-06 0.120E-03 2.22 9.0 T 8 -103.2300168 -0.263556E-07 0.917E-04 2.22 11.7 T 9 -103.2300168 -0.101640E-08 0.607E-04 2.22 17.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.045 sec * total energy : -101.7938823 Eh change -0.7426203E-03 Eh gradient norm : 0.0090003 Eh/α predicted -0.6113715E-03 ( -17.67%) displ. norm : 0.3849004 α lambda -0.6767951E-03 maximum displ.: 0.1860765 α in ANC's #17, #14, #6, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -103.2251353 -0.103225E+03 0.721E-02 2.20 0.0 T 2 -103.2251061 0.291784E-04 0.914E-02 2.19 1.0 T 3 -103.2251612 -0.550412E-04 0.377E-02 2.20 1.0 T 4 -103.2251427 0.185214E-04 0.280E-02 2.20 1.0 T 5 -103.2251639 -0.212192E-04 0.761E-03 2.19 1.4 T 6 -103.2251640 -0.110553E-06 0.346E-03 2.20 3.1 T 7 -103.2251642 -0.236649E-06 0.146E-03 2.20 7.4 T 8 -103.2251643 -0.434820E-07 0.103E-03 2.20 10.4 T 9 -103.2251643 0.970417E-09 0.686E-04 2.20 15.6 T 10 -103.2251643 -0.657893E-08 0.272E-04 2.20 39.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.045 sec * total energy : -101.7943700 Eh change -0.4876916E-03 Eh gradient norm : 0.0092813 Eh/α predicted -0.3885288E-03 ( -20.33%) displ. norm : 0.3444646 α lambda -0.5160271E-03 maximum displ.: 0.1706165 α in ANC's #17, #6, #14, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -103.2240737 -0.103224E+03 0.575E-02 2.19 0.0 T 2 -103.2240605 0.132605E-04 0.744E-02 2.18 1.0 T 3 -103.2240841 -0.236596E-04 0.303E-02 2.18 1.0 T 4 -103.2240761 0.809691E-05 0.187E-02 2.18 1.0 T 5 -103.2240856 -0.952455E-05 0.506E-03 2.18 2.1 T 6 -103.2240857 -0.807554E-07 0.232E-03 2.18 4.6 T 7 -103.2240857 -0.564567E-07 0.120E-03 2.18 9.0 T 8 -103.2240857 -0.247377E-07 0.908E-04 2.18 11.8 T 9 -103.2240857 -0.639389E-09 0.578E-04 2.18 18.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.045 sec * total energy : -101.7947420 Eh change -0.3719249E-03 Eh gradient norm : 0.0062721 Eh/α predicted -0.2886213E-03 ( -22.40%) displ. norm : 0.2939050 α lambda -0.3804890E-03 maximum displ.: 0.1347462 α in ANC's #17, #6, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -103.2265541 -0.103227E+03 0.438E-02 2.18 0.0 T 2 -103.2265512 0.285245E-05 0.512E-02 2.18 1.0 T 3 -103.2265583 -0.704705E-05 0.261E-02 2.18 1.0 T 4 -103.2265570 0.124917E-05 0.852E-03 2.18 1.3 T 5 -103.2265593 -0.224047E-05 0.416E-03 2.18 2.6 T 6 -103.2265594 -0.104155E-06 0.173E-03 2.18 6.2 T 7 -103.2265594 -0.844641E-08 0.968E-04 2.18 11.1 T 8 -103.2265594 -0.132067E-07 0.647E-04 2.18 16.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.045 sec * total energy : -101.7950141 Eh change -0.2721673E-03 Eh gradient norm : 0.0039121 Eh/α predicted -0.2066810E-03 ( -24.06%) displ. norm : 0.2832170 α lambda -0.2706714E-03 maximum displ.: 0.1278181 α in ANC's #6, #17, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -103.2293482 -0.103229E+03 0.424E-02 2.18 0.0 T 2 -103.2293464 0.180499E-05 0.465E-02 2.18 1.0 T 3 -103.2293499 -0.348078E-05 0.264E-02 2.18 1.0 T 4 -103.2293504 -0.557560E-06 0.686E-03 2.18 1.6 T 5 -103.2293508 -0.372607E-06 0.359E-03 2.18 3.0 T 6 -103.2293509 -0.646042E-07 0.880E-04 2.18 12.2 T 7 -103.2293509 -0.412297E-08 0.811E-04 2.18 13.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7952126 Eh change -0.1985074E-03 Eh gradient norm : 0.0047105 Eh/α predicted -0.1461995E-03 ( -26.35%) displ. norm : 0.2879568 α lambda -0.2256990E-03 maximum displ.: 0.1382308 α in ANC's #6, #12, #17, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -103.2311035 -0.103231E+03 0.454E-02 2.18 0.0 T 2 -103.2311006 0.287301E-05 0.497E-02 2.18 1.0 T 3 -103.2311049 -0.428574E-05 0.278E-02 2.18 1.0 T 4 -103.2311056 -0.753319E-06 0.710E-03 2.18 1.5 T 5 -103.2311060 -0.340779E-06 0.324E-03 2.18 3.3 T 6 -103.2311060 -0.506390E-07 0.648E-04 2.18 16.5 T 7 -103.2311060 0.142451E-08 0.517E-04 2.18 20.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7953744 Eh change -0.1617871E-03 Eh gradient norm : 0.0045198 Eh/α predicted -0.1222068E-03 ( -24.46%) displ. norm : 0.2526944 α lambda -0.1591821E-03 maximum displ.: 0.1304310 α in ANC's #6, #12, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -103.2310929 -0.103231E+03 0.411E-02 2.18 0.0 T 2 -103.2310908 0.211598E-05 0.417E-02 2.18 1.0 T 3 -103.2310939 -0.307687E-05 0.265E-02 2.18 1.0 T 4 -103.2310947 -0.775038E-06 0.710E-03 2.18 1.5 T 5 -103.2310951 -0.485235E-06 0.358E-03 2.18 3.0 T 6 -103.2310952 -0.647627E-07 0.595E-04 2.18 18.0 T 7 -103.2310952 -0.397317E-08 0.469E-04 2.18 22.9 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7954867 Eh change -0.1122870E-03 Eh gradient norm : 0.0030131 Eh/α predicted -0.8467378E-04 ( -24.59%) displ. norm : 0.2137304 α lambda -0.1152693E-03 maximum displ.: 0.1143388 α in ANC's #6, #12, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -103.2305829 -0.103231E+03 0.369E-02 2.17 0.0 T 2 -103.2305797 0.316203E-05 0.434E-02 2.18 1.0 T 3 -103.2305848 -0.513984E-05 0.210E-02 2.17 1.0 T 4 -103.2305849 -0.301071E-07 0.777E-03 2.18 1.4 T 5 -103.2305855 -0.642515E-06 0.444E-03 2.17 2.4 T 6 -103.2305856 -0.101179E-06 0.562E-04 2.17 19.1 T 7 -103.2305856 -0.681368E-09 0.618E-04 2.17 17.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7955697 Eh change -0.8295203E-04 Eh gradient norm : 0.0026058 Eh/α predicted -0.6026766E-04 ( -27.35%) displ. norm : 0.2444528 α lambda -0.1144775E-03 maximum displ.: 0.1370866 α in ANC's #6, #12, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -103.2288717 -0.103229E+03 0.384E-02 2.16 0.0 T 2 -103.2288696 0.211798E-05 0.390E-02 2.16 1.0 T 3 -103.2288728 -0.327843E-05 0.252E-02 2.16 1.0 T 4 -103.2288731 -0.248761E-06 0.840E-03 2.16 1.3 T 5 -103.2288740 -0.930450E-06 0.458E-03 2.16 2.3 T 6 -103.2288741 -0.112197E-06 0.580E-04 2.16 18.5 T 7 -103.2288741 -0.665764E-09 0.590E-04 2.16 18.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7956517 Eh change -0.8204061E-04 Eh gradient norm : 0.0035879 Eh/α predicted -0.6066697E-04 ( -26.05%) displ. norm : 0.2591702 α lambda -0.1236998E-03 maximum displ.: 0.1381720 α in ANC's #6, #11, #13, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -103.2284678 -0.103228E+03 0.408E-02 2.15 0.0 T 2 -103.2284650 0.273620E-05 0.432E-02 2.15 1.0 T 3 -103.2284692 -0.420757E-05 0.263E-02 2.15 1.0 T 4 -103.2284695 -0.213553E-06 0.889E-03 2.15 1.2 T 5 -103.2284704 -0.945393E-06 0.533E-03 2.15 2.0 T 6 -103.2284705 -0.128210E-06 0.695E-04 2.15 15.4 T 7 -103.2284705 0.143278E-08 0.827E-04 2.15 13.0 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7957421 Eh change -0.9040696E-04 Eh gradient norm : 0.0043839 Eh/α predicted -0.6600549E-04 ( -26.99%) displ. norm : 0.2991725 α lambda -0.1339811E-03 maximum displ.: 0.1693585 α in ANC's #6, #11, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -103.2272064 -0.103227E+03 0.438E-02 2.14 0.0 T 2 -103.2272051 0.128471E-05 0.384E-02 2.14 1.0 T 3 -103.2272062 -0.115651E-05 0.333E-02 2.14 1.0 T 4 -103.2272076 -0.134249E-05 0.852E-03 2.14 1.3 T 5 -103.2272086 -0.106501E-05 0.439E-03 2.14 2.4 T 6 -103.2272087 -0.839288E-07 0.691E-04 2.14 15.5 T 7 -103.2272087 -0.344048E-08 0.554E-04 2.14 19.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7958393 Eh change -0.9717215E-04 Eh gradient norm : 0.0037044 Eh/α predicted -0.7298631E-04 ( -24.89%) displ. norm : 0.2694237 α lambda -0.1197057E-03 maximum displ.: 0.1466749 α in ANC's #6, #11, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -103.2287831 -0.103229E+03 0.389E-02 2.14 0.0 T 2 -103.2287825 0.613393E-06 0.307E-02 2.14 1.0 T 3 -103.2287815 0.102591E-05 0.327E-02 2.14 1.0 T 4 -103.2287841 -0.263981E-05 0.517E-03 2.14 2.1 T 5 -103.2287845 -0.407461E-06 0.343E-03 2.14 3.1 T 6 -103.2287845 -0.275376E-07 0.663E-04 2.14 16.2 T 7 -103.2287845 -0.500992E-08 0.450E-04 2.14 23.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7959231 Eh change -0.8378503E-04 Eh gradient norm : 0.0024364 Eh/α predicted -0.6419882E-04 ( -23.38%) displ. norm : 0.3034201 α lambda -0.9280161E-04 maximum displ.: 0.1859843 α in ANC's #6, #11, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -103.2280429 -0.103228E+03 0.442E-02 2.14 0.0 T 2 -103.2280425 0.405307E-06 0.326E-02 2.14 1.0 T 3 -103.2280403 0.220903E-05 0.373E-02 2.14 1.0 T 4 -103.2280437 -0.341165E-05 0.621E-03 2.14 1.7 T 5 -103.2280442 -0.539969E-06 0.218E-03 2.14 4.9 T 6 -103.2280442 -0.210834E-07 0.735E-04 2.14 14.6 T 7 -103.2280442 -0.107049E-07 0.371E-04 2.14 28.9 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7959861 Eh change -0.6302595E-04 Eh gradient norm : 0.0031598 Eh/α predicted -0.5067555E-04 ( -19.60%) displ. norm : 0.2121741 α lambda -0.9187277E-04 maximum displ.: 0.1175152 α in ANC's #6, #13, #10, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -103.2315957 -0.103232E+03 0.294E-02 2.15 0.0 T 2 -103.2315958 -0.764177E-07 0.215E-02 2.15 1.0 T 3 -103.2315948 0.946813E-06 0.249E-02 2.15 1.0 T 4 -103.2315962 -0.135680E-05 0.531E-03 2.15 2.0 T 5 -103.2315966 -0.365801E-06 0.216E-03 2.15 5.0 T 6 -103.2315966 -0.205272E-07 0.485E-04 2.15 22.1 T 7 -103.2315966 -0.170623E-08 0.293E-04 2.15 36.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7960371 Eh change -0.5105858E-04 Eh gradient norm : 0.0031326 Eh/α predicted -0.4800472E-04 ( -5.98%) displ. norm : 0.2660512 α lambda -0.6020840E-04 maximum displ.: 0.1645736 α in ANC's #6, #11, #13, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -103.2300197 -0.103230E+03 0.409E-02 2.15 0.0 T 2 -103.2300189 0.802172E-06 0.345E-02 2.15 1.0 T 3 -103.2300190 -0.149731E-06 0.308E-02 2.15 1.0 T 4 -103.2300204 -0.136357E-05 0.607E-03 2.15 1.8 T 5 -103.2300208 -0.379550E-06 0.151E-03 2.15 7.1 T 6 -103.2300208 -0.101123E-07 0.548E-04 2.15 19.6 T 7 -103.2300208 -0.725595E-08 0.387E-04 2.15 27.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -101.7960747 Eh change -0.3753393E-04 Eh gradient norm : 0.0030006 Eh/α predicted -0.3223529E-04 ( -14.12%) displ. norm : 0.1282657 α lambda -0.4830919E-04 maximum displ.: 0.0712373 α in ANC's #6, #13, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -103.2303398 -0.103230E+03 0.201E-02 2.15 0.0 T 2 -103.2303392 0.537107E-06 0.235E-02 2.15 1.0 T 3 -103.2303404 -0.118470E-05 0.110E-02 2.15 1.0 T 4 -103.2303403 0.115038E-06 0.479E-03 2.15 2.2 T 5 -103.2303406 -0.278922E-06 0.205E-03 2.15 5.2 T 6 -103.2303406 -0.219189E-07 0.409E-04 2.15 26.2 T 7 -103.2303406 -0.192810E-08 0.322E-04 2.15 33.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7961056 Eh change -0.3091504E-04 Eh gradient norm : 0.0017501 Eh/α predicted -0.2455356E-04 ( -20.58%) displ. norm : 0.2083401 α lambda -0.3174233E-04 maximum displ.: 0.1166493 α in ANC's #6, #13, #5, ... * RMSD in coord.: 0.4325853 α energy gain -0.1456372E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0595392437677445E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010713 0.010754 0.010804 0.010829 0.011050 0.011219 0.011404 0.011464 0.011594 0.011756 0.012270 Highest eigenvalues 1.519198 1.523106 1.529615 1.901053 1.921833 1.930269 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -103.2300365 -0.103230E+03 0.343E-02 2.15 0.0 T 2 -103.2300339 0.258332E-05 0.412E-02 2.15 1.0 T 3 -103.2300379 -0.400712E-05 0.186E-02 2.15 1.0 T 4 -103.2300379 0.460476E-07 0.664E-03 2.15 1.6 T 5 -103.2300384 -0.529789E-06 0.244E-03 2.15 4.4 T 6 -103.2300385 -0.468202E-07 0.474E-04 2.15 22.6 T 7 -103.2300385 -0.133194E-08 0.418E-04 2.15 25.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -101.7961253 Eh change -0.1972177E-04 Eh gradient norm : 0.0027168 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0279350 α lambda -0.2292595E-04 maximum displ.: 0.0094567 α in ANC's #22, #5, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -103.2304247 -0.103230E+03 0.814E-03 2.15 0.0 T 2 -103.2304245 0.228965E-06 0.115E-02 2.15 1.0 T 3 -103.2304250 -0.451752E-06 0.386E-03 2.15 2.8 T 4 -103.2304249 0.416838E-07 0.176E-03 2.15 6.1 T 5 -103.2304250 -0.656711E-07 0.750E-04 2.15 14.3 T 6 -103.2304250 -0.816522E-08 0.304E-04 2.15 35.3 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.045 sec * total energy : -101.7961401 Eh change -0.1480257E-04 Eh gradient norm : 0.0011860 Eh/α predicted -0.1151806E-04 ( -22.19%) displ. norm : 0.0662860 α lambda -0.1702972E-04 maximum displ.: 0.0277826 α in ANC's #5, #22, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -103.2308346 -0.103231E+03 0.117E-02 2.15 0.0 T 2 -103.2308343 0.277126E-06 0.168E-02 2.15 1.0 T 3 -103.2308352 -0.877204E-06 0.512E-03 2.15 2.1 T 4 -103.2308350 0.118703E-06 0.354E-03 2.15 3.0 T 5 -103.2308352 -0.163791E-06 0.132E-03 2.15 8.1 T 6 -103.2308352 -0.209878E-07 0.336E-04 2.15 31.9 T 7 -103.2308352 0.132928E-09 0.277E-04 2.15 38.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7961524 Eh change -0.1230491E-04 Eh gradient norm : 0.0018139 Eh/α predicted -0.8549369E-05 ( -30.52%) displ. norm : 0.0473886 α lambda -0.8312915E-05 maximum displ.: 0.0228281 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -103.2304660 -0.103230E+03 0.632E-03 2.15 0.0 T 2 -103.2304659 0.172937E-07 0.695E-03 2.15 1.5 T 3 -103.2304660 -0.106194E-06 0.341E-03 2.15 3.1 T 4 -103.2304660 0.352040E-07 0.263E-03 2.15 4.1 T 5 -103.2304661 -0.608671E-07 0.920E-04 2.15 11.7 T 6 -103.2304661 -0.364679E-08 0.134E-04 2.15 80.2 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.045 sec * total energy : -101.7961620 Eh change -0.9584371E-05 Eh gradient norm : 0.0012949 Eh/α predicted -0.4160958E-05 ( -56.59%) displ. norm : 0.1178282 α lambda -0.1554969E-04 maximum displ.: 0.0560323 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -103.2298998 -0.103230E+03 0.143E-02 2.14 0.0 T 2 -103.2298996 0.227428E-06 0.173E-02 2.14 1.0 T 3 -103.2299002 -0.652505E-06 0.711E-03 2.14 1.5 T 4 -103.2299001 0.132046E-06 0.477E-03 2.14 2.2 T 5 -103.2299003 -0.214262E-06 0.193E-03 2.14 5.5 T 6 -103.2299003 -0.182462E-07 0.282E-04 2.14 38.0 T 7 -103.2299003 0.402878E-10 0.220E-04 2.14 48.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7961772 Eh change -0.1520483E-04 Eh gradient norm : 0.0012277 Eh/α predicted -0.7823085E-05 ( -48.55%) displ. norm : 0.1152896 α lambda 0.2091889E-05 maximum displ.: 0.0548099 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -103.2292109 -0.103229E+03 0.140E-02 2.13 0.0 T 2 -103.2292107 0.209809E-06 0.169E-02 2.13 1.0 T 3 -103.2292113 -0.618617E-06 0.699E-03 2.13 1.5 T 4 -103.2292112 0.120259E-06 0.461E-03 2.13 2.3 T 5 -103.2292114 -0.199825E-06 0.189E-03 2.13 5.7 T 6 -103.2292114 -0.174424E-07 0.275E-04 2.13 38.9 T 7 -103.2292114 0.420215E-10 0.213E-04 2.13 50.4 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.045 sec * total energy : -101.7961760 Eh change 0.1247962E-05 Eh gradient norm : 0.0028499 Eh/α predicted 0.1050410E-05 ( -15.83%) displ. norm : 0.0185338 α lambda -0.1310657E-04 maximum displ.: 0.0066606 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -103.2296876 -0.103230E+03 0.426E-03 2.13 0.0 T 2 -103.2296876 0.118740E-07 0.409E-03 2.13 2.6 T 3 -103.2296876 -0.330436E-07 0.292E-03 2.13 3.7 T 4 -103.2296876 -0.322282E-08 0.868E-04 2.13 12.4 T 5 -103.2296876 -0.187479E-07 0.360E-04 2.13 29.8 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.045 sec * total energy : -101.7961858 Eh change -0.9819670E-05 Eh gradient norm : 0.0016514 Eh/α predicted -0.6556816E-05 ( -33.23%) displ. norm : 0.0685797 α lambda -0.1387913E-04 maximum displ.: 0.0279083 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -103.2307428 -0.103231E+03 0.878E-03 2.13 0.0 T 2 -103.2307428 0.371868E-08 0.752E-03 2.14 1.4 T 3 -103.2307428 -0.378323E-07 0.636E-03 2.13 1.7 T 4 -103.2307429 -0.780350E-07 0.224E-03 2.13 4.8 T 5 -103.2307429 -0.337937E-07 0.896E-04 2.13 12.0 T 6 -103.2307429 -0.342951E-08 0.222E-04 2.13 48.4 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.045 sec * total energy : -101.7961955 Eh change -0.9731048E-05 Eh gradient norm : 0.0011975 Eh/α predicted -0.6954186E-05 ( -28.54%) displ. norm : 0.0656950 α lambda -0.5353480E-05 maximum displ.: 0.0304433 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -103.2306203 -0.103231E+03 0.694E-03 2.14 0.0 T 2 -103.2306203 0.149497E-07 0.504E-03 2.14 2.1 T 3 -103.2306202 0.670507E-07 0.592E-03 2.13 1.8 T 4 -103.2306203 -0.948388E-07 0.145E-03 2.13 7.4 T 5 -103.2306204 -0.666681E-07 0.588E-04 2.14 18.2 T 6 -103.2306204 -0.292940E-08 0.171E-04 2.13 62.6 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.045 sec * total energy : -101.7962019 Eh change -0.6374931E-05 Eh gradient norm : 0.0008419 Eh/α predicted -0.2682690E-05 ( -57.92%) displ. norm : 0.1459764 α lambda -0.9953420E-05 maximum displ.: 0.0666356 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -103.2302084 -0.103230E+03 0.156E-02 2.13 0.0 T 2 -103.2302082 0.281944E-06 0.140E-02 2.13 1.0 T 3 -103.2302084 -0.250862E-06 0.120E-02 2.13 1.0 T 4 -103.2302086 -0.143345E-06 0.260E-03 2.13 4.1 T 5 -103.2302088 -0.225845E-06 0.189E-03 2.13 5.7 T 6 -103.2302088 -0.159776E-07 0.326E-04 2.13 32.9 T 7 -103.2302088 -0.244957E-08 0.277E-04 2.13 38.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7962108 Eh change -0.8935597E-05 Eh gradient norm : 0.0005881 Eh/α predicted -0.5024337E-05 ( -43.77%) displ. norm : 0.1118530 α lambda -0.5203447E-05 maximum displ.: 0.0495523 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -103.2301770 -0.103230E+03 0.125E-02 2.14 0.0 T 2 -103.2301768 0.187045E-06 0.119E-02 2.14 1.0 T 3 -103.2301772 -0.319286E-06 0.901E-03 2.13 1.2 T 4 -103.2301771 0.394215E-07 0.220E-03 2.14 4.9 T 5 -103.2301773 -0.205996E-06 0.179E-03 2.14 6.0 T 6 -103.2301773 -0.183738E-07 0.246E-04 2.13 43.5 T 7 -103.2301773 -0.744407E-09 0.220E-04 2.13 48.8 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.045 sec * total energy : -101.7962165 Eh change -0.5635696E-05 Eh gradient norm : 0.0005447 Eh/α predicted -0.2620689E-05 ( -53.50%) displ. norm : 0.1144902 α lambda -0.5227498E-05 maximum displ.: 0.0502078 α in ANC's #4, #2, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -103.2303270 -0.103230E+03 0.142E-02 2.13 0.0 T 2 -103.2303266 0.419366E-06 0.161E-02 2.13 1.0 T 3 -103.2303273 -0.724444E-06 0.851E-03 2.13 1.3 T 4 -103.2303272 0.833028E-07 0.293E-03 2.13 3.7 T 5 -103.2303274 -0.183429E-06 0.230E-03 2.13 4.7 T 6 -103.2303274 -0.185437E-07 0.216E-04 2.13 49.7 T 7 -103.2303274 -0.187455E-09 0.235E-04 2.13 45.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7962224 Eh change -0.5940742E-05 Eh gradient norm : 0.0004045 Eh/α predicted -0.2632226E-05 ( -55.69%) displ. norm : 0.1317829 α lambda -0.5775149E-05 maximum displ.: 0.0596118 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -103.2304235 -0.103230E+03 0.174E-02 2.13 0.0 T 2 -103.2304229 0.594299E-06 0.196E-02 2.13 1.0 T 3 -103.2304240 -0.109300E-05 0.105E-02 2.13 1.0 T 4 -103.2304239 0.484537E-07 0.342E-03 2.13 3.1 T 5 -103.2304241 -0.219782E-06 0.318E-03 2.13 3.4 T 6 -103.2304242 -0.317524E-07 0.293E-04 2.13 36.6 T 7 -103.2304242 0.112408E-10 0.314E-04 2.13 34.1 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.045 sec * total energy : -101.7962281 Eh change -0.5731975E-05 Eh gradient norm : 0.0004033 Eh/α predicted -0.2911899E-05 ( -49.20%) displ. norm : 0.0930713 α lambda -0.3413735E-05 maximum displ.: 0.0434263 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -103.2303835 -0.103230E+03 0.131E-02 2.12 0.0 T 2 -103.2303831 0.375035E-06 0.145E-02 2.12 1.0 T 3 -103.2303838 -0.676894E-06 0.798E-03 2.12 1.3 T 4 -103.2303838 -0.363472E-08 0.283E-03 2.12 3.8 T 5 -103.2303839 -0.115562E-06 0.239E-03 2.12 4.5 T 6 -103.2303839 -0.182581E-07 0.229E-04 2.12 46.8 T 7 -103.2303839 -0.373745E-10 0.236E-04 2.12 45.4 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.045 sec * total energy : -101.7962316 Eh change -0.3467735E-05 Eh gradient norm : 0.0003353 Eh/α predicted -0.1717470E-05 ( -50.47%) displ. norm : 0.0758840 α lambda -0.2879528E-05 maximum displ.: 0.0356611 α in ANC's #2, #4, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 34 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0146897 Eh -9.2179 kcal/mol total RMSD : 0.4678983 a0 0.2476 Å total power (kW/mol): -1.1343489 (step) -8.9109 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.328 sec optimizer setup ... 0 min, 0.001 sec ( 0.030%) model hessian ... 0 min, 0.449 sec ( 10.377%) ANC generation ... 0 min, 0.016 sec ( 0.363%) coordinate transformation ... 0 min, 0.002 sec ( 0.045%) single point calculation ... 0 min, 3.821 sec ( 88.280%) optimization log ... 0 min, 0.015 sec ( 0.356%) hessian update ... 0 min, 0.002 sec ( 0.052%) rational function ... 0 min, 0.012 sec ( 0.278%) ================ final structure: ================ 87 xtb: 6.5.1 (b24c23e) N -4.02899554136143 -3.21128662127923 2.40987205486936 C -4.18570924582126 -3.91304331377970 1.14748137560739 C -3.30264182799501 -5.16304978378150 1.17472492865188 N -3.63721565114579 -5.90072967363269 2.39938776055390 C -4.74544286908741 -6.84003270665348 2.16324759758759 C -5.62269205047211 -6.83728826798643 3.42008412027190 N -5.95015568942990 -5.45703509805911 3.71791587266320 Mo -4.25799192978005 -4.42102416497937 3.92908073563470 N -2.51231566630148 -4.94343987443485 4.72984871883032 C -1.65259610466707 -5.60810213143968 3.75612180728375 C -2.47242367829525 -6.60126889612217 2.94361041935705 H -0.83416679572782 -6.15929314692734 4.22970542466525 H -1.18650361888839 -4.86962969979213 3.08368899994642 H -2.82324930165173 -7.39051883689217 3.61584123537126 H -1.87301989365989 -7.05980032513652 2.14602451817759 H -6.50031396360008 -7.46838363019078 3.26060760173484 H -5.06425335156479 -7.28675676403251 4.25293638908412 H -5.34571285911524 -6.48286752631660 1.32409936970854 H -4.37171105711243 -7.84164648925691 1.92202271380686 H -3.91507182026766 -3.29894086118836 0.28623564870140 H -5.23660501196576 -4.20939286449011 1.01925320616762 H -2.25674764471729 -4.84937064482565 1.22016841525358 H -3.44075622376737 -5.78451552404035 0.28183244665344 C -1.34729983800249 0.21491252590839 0.79895083846493 C -1.20883734646260 -0.69871539912364 1.74862091288739 C -0.18142326523947 -0.55330588031728 2.83305447923150 C -2.00608175175369 -1.97850980065476 1.75606591288830 C -3.46402531266650 -1.87226227803804 2.30096305862396 C -4.33341085143131 -0.97105872495711 1.40706480611253 C -3.42261866286420 -1.23524264479849 3.69128346835780 C -6.90778537815721 -5.37189563185920 6.70879636829737 C -8.02382403784044 -5.14230035116083 6.02337454115200 C -9.14636922405526 -4.32803403600219 6.59212780641753 C -8.25043408980892 -5.71161425792558 4.64947513317880 C -7.34771616230623 -5.10139664001952 3.53027007002609 C -7.89797577228284 -5.59421512047228 2.17113943499575 C -7.50055858995430 -3.57114177476519 3.51555671434191 C -2.55951487087445 -6.63362100979639 8.83145949456063 C -2.48770583803657 -6.64826077693838 7.50890290754035 C -3.50708172167579 -7.34181989635038 6.65993308903133 C -1.37525573605772 -5.97721484773011 6.75632093033093 C -1.79866392278792 -4.68442308397239 5.98103632935777 C -0.51939688035133 -3.86616447640072 5.69622001415188 C -2.65644314410381 -3.85542808815851 6.94045784578724 H -0.76362984239357 1.12070006524918 0.79418744382820 H -2.04101125760570 0.10112669781299 -0.01628978146918 H -0.61157123664167 -0.71657630731241 3.81839424284718 H 0.27384038687860 0.43369608449935 2.80868631150334 H 0.60692052273228 -1.29378094928558 2.68983359556189 H -1.49080158428777 -2.70979834077189 2.38443557230285 H -2.04205234471952 -2.36197134308493 0.73510548137743 H -4.01018617282364 0.06104062771680 1.50409205651794 H -5.37395910463707 -1.04055526246216 1.71909256672411 H -4.27161220028353 -1.24395473597181 0.35748624687434 H -4.43169058054317 -1.01341436425684 4.03161687950369 H -2.92354473709036 -1.90896889897368 4.39055843600523 H -2.87843860445441 -0.29650433279236 3.64235205170316 H -6.12971494153553 -6.01072413941151 6.32320132343659 H -6.77025346077285 -4.99259574462266 7.70965908512237 H -9.99726055778363 -4.98023648688190 6.79162113508225 H -9.48225985928049 -3.56801770258454 5.88890995824227 H -8.86004547687615 -3.85060070005006 7.52634403212099 H -8.07364337956281 -6.78891633544534 4.67772845258176 H -9.29044184728672 -5.55270049956381 4.36463806394602 H -7.89238100932503 -6.67581762966144 2.07443444534267 H -7.31835228459595 -5.16424001517776 1.35703995991334 H -8.92869393996962 -5.26758401030275 2.05762591961779 H -8.40492678356546 -3.29619379593109 2.97812865035667 H -7.58853677396466 -3.17150911584591 4.51997012706125 H -6.64689141484203 -3.12369360554914 3.00100897727621 H -3.35678813516425 -7.12488617034182 9.36451725529482 H -1.81840130826981 -6.14435423560235 9.44161047869716 H -3.87473220793868 -6.63398509803517 5.90715602146743 H -3.04998200774253 -8.18735615151892 6.14451514840810 H -4.33592994761817 -7.71143461327029 7.25869579412345 H -0.59588475803989 -5.68623216143294 7.46184061300897 H -0.93613123394808 -6.70271529053658 6.06904948274321 H 0.25878394630251 -4.47066283642412 5.23833209800635 H -0.12366705504103 -3.45884692526713 6.62298690242044 H -0.75517719247150 -3.04014136837842 5.02815264473937 H -3.63843051240416 -4.30993402570721 7.06281939137363 H -2.17735669089796 -3.83418959894474 7.91597167918193 H -2.72906019477292 -2.82896515883548 6.58639458698961 N -5.23677419894360 -3.01705771770863 5.52348957466082 H -4.64560627198597 -2.52961971345298 6.19568265397944 H -5.86989648455177 -3.62227685711942 6.06495855632115 H -5.81920006817461 -2.30389619799217 5.08593736888538 Bond Distances (Angstroems) --------------------------- N1-C2=1.4528 N1-Mo8=1.9555 N1-C28=1.4574 C2-N1=1.4528 C2-C3=1.5307 C2-Mo8=2.8285 C2-H20=1.0918 C2-H21=1.0994 C3-C2=1.5307 C3-N4=1.4683 C3-H22=1.0929 C3-H23=1.0966 N4-C3=1.4683 N4-C5=1.4718 N4-Mo8=2.2169 N4-C11=1.4641 C5-N4=1.4718 C5-C6=1.5327 C5-H18=1.0918 C5-H19=1.0959 C6-C5=1.5327 C6-N7=1.4495 C6-Mo8=2.8213 C6-H16=1.0927 C6-H17=1.0989 N7-C6=1.4495 N7-Mo8=1.9953 N7-C35=1.4543 Mo8-N1=1.9555 Mo8-C2=2.8285 Mo8-N4=2.2169 Mo8-C6=2.8213 Mo8-N7=1.9953 Mo8-N9=1.9904 Mo8-C10=2.8683 Mo8-N84=2.3391 N9-Mo8=1.9904 N9-C10=1.4591 N9-C42=1.4635 C10-Mo8=2.8683 C10-N9=1.4591 C10-C11=1.5227 C10-H12=1.0945 C10-H13=1.1022 C11-N4=1.4641 C11-C10=1.5227 C11-H14=1.0945 C11-H15=1.0980 H12-C10=1.0945 H13-C10=1.1022 H14-C11=1.0945 H15-C11=1.0980 H16-C6=1.0927 H17-C6=1.0989 H18-C5=1.0918 H19-C5=1.0959 H20-C2=1.0918 H21-C2=1.0994 H22-C3=1.0929 H23-C3=1.0966 C24-C25=1.3251 C24-H45=1.0776 C24-H46=1.0765 C25-C24=1.3251 C25-C26=1.5009 C25-C27=1.5078 C26-C25=1.5009 C26-H47=1.0875 C26-H48=1.0872 C26-H49=1.0910 C27-C25=1.5078 C27-C28=1.5601 C27-H50=1.0932 C27-H51=1.0912 C28-N1=1.4574 C28-C27=1.5601 C28-C29=1.5385 C28-C30=1.5299 C29-C28=1.5385 C29-H52=1.0859 C29-H53=1.0885 C29-H54=1.0862 C30-C28=1.5299 C30-H55=1.0878 C30-H56=1.0918 C30-H57=1.0862 C31-C32=1.3297 C31-H58=1.0780 C31-H59=1.0791 C32-C31=1.3297 C32-C33=1.4989 C32-C34=1.5044 C33-C32=1.4989 C33-H60=1.0905 C33-H61=1.0886 C33-H62=1.0875 C34-C32=1.5044 C34-C35=1.5620 C34-H63=1.0921 C34-H64=1.0900 C35-N7=1.4543 C35-C34=1.5620 C35-C36=1.5469 C35-C37=1.5379 C36-C35=1.5469 C36-H65=1.0859 C36-H66=1.0879 C36-H67=1.0872 C37-C35=1.5379 C37-H68=1.0873 C37-H69=1.0846 C37-H70=1.0926 C38-C39=1.3246 C38-H71=1.0776 C38-H72=1.0775 C39-C38=1.3246 C39-C40=1.4970 C39-C41=1.5014 C40-C39=1.4970 C40-H73=1.0968 C40-H74=1.0907 C40-H75=1.0873 C41-C39=1.5014 C41-C42=1.5658 C41-H76=1.0908 C41-H77=1.0916 C42-N9=1.4635 C42-C41=1.5658 C42-C43=1.5451 C42-C44=1.5309 C43-C42=1.5451 C43-H78=1.0866 C43-H79=1.0869 C43-H80=1.0882 C44-C42=1.5309 C44-H81=1.0890 C44-H82=1.0870 C44-H83=1.0882 H45-C24=1.0776 H46-C24=1.0765 H47-C26=1.0875 H48-C26=1.0872 H49-C26=1.0910 H50-C27=1.0932 H51-C27=1.0912 H52-C29=1.0859 H53-C29=1.0885 H54-C29=1.0862 H55-C30=1.0878 H56-C30=1.0918 H57-C30=1.0862 H58-C31=1.0780 H59-C31=1.0791 H60-C33=1.0905 H61-C33=1.0886 H62-C33=1.0875 H63-C34=1.0921 H64-C34=1.0900 H65-C36=1.0859 H66-C36=1.0879 H67-C36=1.0872 H68-C37=1.0873 H69-C37=1.0846 H70-C37=1.0926 H71-C38=1.0776 H72-C38=1.0775 H73-C40=1.0968 H74-C40=1.0907 H75-C40=1.0873 H76-C41=1.0908 H77-C41=1.0916 H78-C43=1.0866 H79-C43=1.0869 H80-C43=1.0882 H81-C44=1.0890 H82-C44=1.0870 H83-C44=1.0882 N84-Mo8=2.3391 N84-H85=1.0193 N84-H86=1.0297 N84-H87=1.0194 H85-N84=1.0193 H86-N84=1.0297 H87-N84=1.0194 C H Rav=1.0892 sigma=0.0057 Rmin=1.0765 Rmax=1.1022 51 C C Rav=1.4997 sigma=0.0736 Rmin=1.3246 Rmax=1.5658 21 N H Rav=1.0228 sigma=0.0049 Rmin=1.0193 Rmax=1.0297 3 N C Rav=1.4601 sigma=0.0070 Rmin=1.4495 Rmax=1.4718 9 Mo C Rav=2.8394 sigma=0.0207 Rmin=2.8213 Rmax=2.8683 3 Mo N Rav=2.0994 sigma=0.1515 Rmin=1.9555 Rmax=2.3391 5 selected bond angles (degree) -------------------- Mo8-N1-C2=111.32 C28-N1-C2=114.88 C28-N1-Mo8=132.21 C3-C2-N1=108.47 Mo8-C2-N1= 40.09 Mo8-C2-C3= 81.41 H20-C2-N1=112.77 H20-C2-C3=109.29 H20-C2-Mo8=152.01 H21-C2-N1=109.55 H21-C2-C3=109.48 H21-C2-Mo8= 92.40 H21-C2-H20=107.25 N4-C3-C2=107.08 H22-C3-C2=108.57 H22-C3-N4=109.12 H23-C3-C2=112.06 H23-C3-N4=111.45 H23-C3-H22=108.48 C5-N4-C3=111.00 Mo8-N4-C3=107.70 Mo8-N4-C5=109.02 C11-N4-C3=111.66 C11-N4-C5=110.69 C11-N4-Mo8=106.60 C6-C5-N4=107.35 H18-C5-N4=109.18 H18-C5-C6=108.36 H19-C5-N4=111.21 H19-C5-C6=112.17 H19-C5-H18=108.50 N7-C6-C5=107.43 Mo8-C6-C5= 82.68 Mo8-C6-N7= 41.99 H16-C6-C5=109.82 H16-C6-N7=113.49 H16-C6-Mo8=155.44 H17-C6-C5=109.26 H17-C6-N7=110.40 H17-C6-Mo8= 88.15 H17-C6-H16=106.41 Mo8-N7-C6=108.94 C35-N7-C6=115.05 C35-N7-Mo8=134.56 C2-Mo8-N1= 28.59 N4-Mo8-N1= 81.03 N4-Mo8-C2= 55.54 C6-Mo8-N1=116.51 C6-Mo8-C2= 89.36 C6-Mo8-N4= 55.90 N7-Mo8-N1=109.77 N7-Mo8-C2= 90.62 N7-Mo8-N4= 79.51 N7-Mo8-C6= 29.07 N9-Mo8-N1=111.85 N9-Mo8-C2=114.86 N9-Mo8-N4= 81.77 N9-Mo8-C6=105.79 N9-Mo8-N7=130.55 C10-Mo8-N1= 95.90 C10-Mo8-C2= 89.53 C10-Mo8-N4= 55.10 C10-Mo8-C6= 94.25 C10-Mo8-N7=123.30 C10-Mo8-N9= 28.23 N84-Mo8-N1=101.96 N84-Mo8-C2=124.98 N84-Mo8-N4=171.16 N84-Mo8-C6=115.76 N84-Mo8-N7= 91.66 N84-Mo8-N9=104.50 N84-Mo8-C10=132.04 C10-N9-Mo8=111.58 C42-N9-Mo8=136.48 C42-N9-C10=111.34 N9-C10-Mo8= 40.19 C11-C10-Mo8= 79.23 C11-C10-N9=109.63 H12-C10-Mo8=149.49 H12-C10-N9=112.41 H12-C10-C11=107.76 H13-C10-Mo8= 98.26 H13-C10-N9=110.55 H13-C10-C11=109.82 H13-C10-H12=106.57 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=309.89 C3-C2-N1-C28=117.30 Mo8-C2-N1-C28=167.42 H20-C2-N1-Mo8=188.70 H20-C2-N1-C28=356.11 H21-C2-N1-Mo8= 69.34 H21-C2-N1-C28=236.75 N4-C3-C2-N1= 52.62 N4-C3-C2-Mo8= 22.63 N4-C3-C2-H20=175.92 N4-C3-C2-H21=293.12 H22-C3-C2-N1=294.92 H22-C3-C2-Mo8=264.94 H22-C3-C2-H20= 58.23 H22-C3-C2-H21=175.43 H23-C3-C2-N1=175.12 H23-C3-C2-Mo8=145.13 H23-C3-C2-H20=298.43 H23-C3-C2-H21= 55.62 C5-N4-C3-C2= 88.63 C5-N4-C3-H22=205.96 C5-N4-C3-H23=325.75 Mo8-N4-C3-C2=329.37 Mo8-N4-C3-H22= 86.70 Mo8-N4-C3-H23=206.48 C11-N4-C3-C2=212.66 C11-N4-C3-H22=329.99 C11-N4-C3-H23= 89.78 C6-C5-N4-C3=217.54 C6-C5-N4-Mo8=336.01 C6-C5-N4-C11= 92.95 H18-C5-N4-C3=334.80 H18-C5-N4-Mo8= 93.27 H18-C5-N4-C11=210.22 H19-C5-N4-C3= 94.49 H19-C5-N4-Mo8=212.97 H19-C5-N4-C11=329.91 N7-C6-C5-N4= 52.06 N7-C6-C5-H18=294.26 N7-C6-C5-H19=174.52 Mo8-C6-C5-N4= 17.73 Mo8-C6-C5-H18=259.93 Mo8-C6-C5-H19=140.18 H16-C6-C5-N4=175.92 H16-C6-C5-H18= 58.12 H16-C6-C5-H19=298.37 H17-C6-C5-N4=292.28 H17-C6-C5-H18=174.48 H17-C6-C5-H19= 54.73 Mo8-N7-C6-C5=303.26 Mo8-N7-C6-H16=181.67 Mo8-N7-C6-H17= 62.31 C35-N7-C6-C5=111.58 C35-N7-C6-Mo8=168.32 C35-N7-C6-H16=349.99 C35-N7-C6-H17=230.63 C2-Mo8-N1-C28=195.48 N4-Mo8-N1-C2= 24.84 N4-Mo8-N1-C28=220.31 C6-Mo8-N1-C2=340.32 C6-Mo8-N1-C28=175.79 N7-Mo8-N1-C2=309.47 N7-Mo8-N1-C28=144.95 N9-Mo8-N1-C2=102.16 N9-Mo8-N1-C28=297.63 C10-Mo8-N1-C2= 78.06 C10-Mo8-N1-C28=273.54 N84-Mo8-N1-C2=213.30 N84-Mo8-N1-C28= 48.77 N1-Mo8-N4-C3= 4.54 N1-Mo8-N4-C5=244.02 N1-Mo8-N4-C11=124.50 C2-Mo8-N4-C3= 18.64 C2-Mo8-N4-C5=258.12 C2-Mo8-N4-C11=138.61 C6-Mo8-N4-C3=135.27 C6-Mo8-N4-C5= 14.75 C6-Mo8-N4-C11=255.23 N7-Mo8-N4-C3=116.72 N7-Mo8-N4-C5=356.20 N7-Mo8-N4-C11=236.68 N9-Mo8-N4-C3=250.73 N9-Mo8-N4-C5=130.21 N9-Mo8-N4-C11= 10.70 C10-Mo8-N4-C3=260.82 C10-Mo8-N4-C5=140.30 C10-Mo8-N4-C11= 20.79 N84-Mo8-N4-C3=115.04 N84-Mo8-N4-C5=354.52 N84-Mo8-N4-C11=235.00 N1-Mo8-N7-C6=109.23 N1-Mo8-N7-C35=304.15 C2-Mo8-N7-C6= 87.56 C2-Mo8-N7-C35=282.47 N4-Mo8-N7-C6= 32.83 N4-Mo8-N7-C35=227.75 C6-Mo8-N7-C35=194.92 N9-Mo8-N7-C6=323.32 N9-Mo8-N7-C35=158.24 C10-Mo8-N7-C6=357.71 C10-Mo8-N7-C35=192.62 N84-Mo8-N7-C6=212.57 N84-Mo8-N7-C35= 47.49 C10-N9-Mo8-N1=300.85 C10-N9-Mo8-C2=331.88 C10-N9-Mo8-N4= 17.68 C10-N9-Mo8-C6= 68.66 C10-N9-Mo8-N7= 86.22 C10-N9-Mo8-N84=191.32 C42-N9-Mo8-N1=110.87 C42-N9-Mo8-C2=141.90 C42-N9-Mo8-N4=187.70 C42-N9-Mo8-C6=238.68 C42-N9-Mo8-N7=256.24 C42-N9-Mo8-C10=170.02 C42-N9-Mo8-N84= 1.34 Mo8-C10-N9-C42=187.36 C11-C10-N9-Mo8=316.88 C11-C10-N9-C42=144.24 H12-C10-N9-Mo8=197.05 H12-C10-N9-C42= 24.41 H13-C10-N9-Mo8= 78.10 H13-C10-N9-C42=265.46 CMA Distance (Angstroems) --------------------------- R(CMA): 1.8406 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 192 : : # atomic orbitals 191 : : # shells 121 : : # electrons 192 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -103.2303839 -0.103230E+03 0.173E-04 2.12 0.0 T 2 -103.2303839 0.505807E-09 0.359E-04 2.12 29.8 T 3 -103.2303839 -0.758604E-09 0.504E-05 2.12 212.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7037530 -19.1501 ... ... ... ... 91 2.0000 -0.4007464 -10.9049 92 2.0000 -0.3986502 -10.8478 93 2.0000 -0.3764889 -10.2448 94 2.0000 -0.3678220 -10.0089 95 2.0000 -0.3550663 -9.6618 96 1.0000 -0.3212096 -8.7406 97 1.0000 -0.3104504 -8.4478 (HOMO) 98 -0.2324806 -6.3261 (LUMO) 99 -0.2223965 -6.0517 100 -0.2086172 -5.6768 101 -0.2046223 -5.5681 102 -0.1988161 -5.4101 ... ... ... 191 2.0661341 56.2224 ------------------------------------------------------------- HL-Gap 0.0779698 Eh 2.1217 eV Fermi-level -0.3048017 Eh -8.2941 eV transition dipole moment (au) for excitation: 96 97 X Y Z -0.1598 -0.2100 0.1352 total (au/Debye): 0.297 0.754 dE (eV) : 0.293 oscillator strength : 0.89180E-03 SCC (total) 0 d, 0 h, 0 min, 0.126 sec SCC setup ... 0 min, 0.002 sec ( 1.776%) Dispersion ... 0 min, 0.001 sec ( 0.947%) classical contributions ... 0 min, 0.000 sec ( 0.177%) integral evaluation ... 0 min, 0.009 sec ( 7.136%) iterations ... 0 min, 0.024 sec ( 19.219%) molecular gradient ... 0 min, 0.044 sec ( 35.346%) printout ... 0 min, 0.045 sec ( 35.370%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -101.796231598039 Eh :: :: total w/o Gsasa/hb -101.768614928393 Eh :: :: gradient norm 0.000335420232 Eh/a0 :: :: HOMO-LUMO gap 2.121665206109 eV :: ::.................................................:: :: SCC energy -103.230383923017 Eh :: :: -> isotropic ES 0.119492588057 Eh :: :: -> anisotropic ES 0.013612959174 Eh :: :: -> anisotropic XC 0.064042599878 Eh :: :: -> dispersion -0.112341396096 Eh :: :: -> Gsolv -0.071091157985 Eh :: :: -> Gelec -0.043474488340 Eh :: :: -> Gsasa -0.032140549517 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.427662192325 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00034 estimated CPU time 21.34 min estimated wall time 2.67 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 24.25 28.41 36.30 42.55 44.36 49.26 eigval : 57.31 62.61 72.46 83.21 99.47 102.04 eigval : 109.63 114.55 127.58 138.24 139.83 140.47 eigval : 147.96 158.93 171.14 182.59 185.48 190.54 eigval : 211.39 218.23 220.14 221.98 226.65 236.83 eigval : 240.18 245.41 255.86 261.70 265.97 276.30 eigval : 279.76 286.38 302.46 314.06 324.48 328.54 eigval : 340.21 348.38 354.49 365.57 368.90 374.98 eigval : 379.68 387.16 393.31 396.42 408.38 414.62 eigval : 418.97 423.97 439.56 442.52 446.91 450.21 eigval : 460.21 465.56 473.70 484.09 512.95 524.65 eigval : 532.53 545.29 552.06 558.09 571.04 574.49 eigval : 583.24 589.95 598.88 700.85 705.46 711.27 eigval : 773.03 795.15 800.96 814.93 857.20 861.86 eigval : 872.81 882.98 886.04 891.05 894.79 897.38 eigval : 904.00 906.53 913.34 915.23 937.33 944.99 eigval : 946.20 953.22 956.21 959.15 962.96 965.36 eigval : 973.19 977.80 979.44 985.48 988.38 994.61 eigval : 1003.55 1007.73 1011.17 1024.51 1024.89 1032.21 eigval : 1034.56 1038.81 1043.37 1044.07 1046.29 1057.99 eigval : 1062.59 1075.65 1087.59 1093.26 1126.44 1129.27 eigval : 1135.80 1140.70 1143.28 1151.52 1163.41 1167.85 eigval : 1174.58 1182.94 1197.15 1206.40 1210.90 1218.51 eigval : 1227.32 1238.04 1242.21 1243.43 1248.21 1253.77 eigval : 1266.08 1272.14 1284.30 1286.22 1299.33 1302.97 eigval : 1305.33 1307.49 1318.58 1323.21 1328.36 1330.15 eigval : 1342.05 1376.39 1384.14 1389.32 1391.84 1395.30 eigval : 1397.48 1405.77 1407.10 1408.73 1410.99 1421.31 eigval : 1421.98 1450.55 1453.18 1458.61 1459.40 1461.55 eigval : 1463.21 1466.68 1467.28 1470.69 1471.44 1473.17 eigval : 1475.23 1476.40 1477.29 1480.86 1482.73 1484.74 eigval : 1486.78 1488.97 1493.54 1495.43 1495.84 1498.17 eigval : 1500.10 1507.45 1510.08 1520.57 1524.03 1541.51 eigval : 1697.64 1718.45 1723.48 2822.27 2866.86 2872.98 eigval : 2900.88 2903.13 2915.13 2921.21 2939.11 2952.87 eigval : 2958.03 2958.57 2963.76 2967.58 2968.33 2969.36 eigval : 2972.18 2972.61 2979.96 2983.78 2990.08 2990.40 eigval : 2991.34 2996.96 2997.52 3000.15 3012.18 3017.49 eigval : 3021.09 3022.21 3022.76 3023.21 3029.03 3030.57 eigval : 3033.41 3037.05 3037.21 3038.25 3040.62 3041.47 eigval : 3043.63 3044.82 3050.93 3051.37 3056.29 3059.96 eigval : 3081.60 3094.95 3100.59 3111.64 3113.66 3123.52 eigval : 3173.18 3364.29 3371.68 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7037530 -19.1501 ... ... ... ... 85 2.0000 -0.4361059 -11.8670 86 2.0000 -0.4328037 -11.7772 87 2.0000 -0.4305726 -11.7165 88 2.0000 -0.4236881 -11.5291 89 2.0000 -0.4183790 -11.3847 90 2.0000 -0.4076344 -11.0923 91 2.0000 -0.4007464 -10.9049 92 2.0000 -0.3986499 -10.8478 93 2.0000 -0.3764888 -10.2448 94 2.0000 -0.3678221 -10.0089 95 2.0000 -0.3550662 -9.6618 96 1.0000 -0.3212095 -8.7406 97 1.0000 -0.3104504 -8.4478 (HOMO) 98 -0.2324806 -6.3261 (LUMO) 99 -0.2223968 -6.0517 100 -0.2086169 -5.6768 101 -0.2046223 -5.5681 102 -0.1988159 -5.4101 103 -0.1646409 -4.4801 104 -0.0695770 -1.8933 105 -0.0434062 -1.1811 106 0.0044141 0.1201 107 0.0092998 0.2531 108 0.0143068 0.3893 ... ... ... 191 2.0661341 56.2224 ------------------------------------------------------------- HL-Gap 0.0779698 Eh 2.1217 eV Fermi-level -0.3048017 Eh -8.2941 eV # Z covCN q C6AA α(0) 1 7 N 2.680 -0.252 26.544 7.652 2 6 C 3.966 0.010 20.343 6.408 3 6 C 3.829 -0.012 20.777 6.486 4 7 N 3.539 -0.075 22.683 7.074 5 6 C 3.819 -0.015 20.825 6.494 6 6 C 3.974 0.014 20.272 6.397 7 7 N 2.677 -0.277 27.154 7.739 8 42 Mo 5.009 0.284 378.091 39.993 9 7 N 2.673 -0.282 27.285 7.758 10 6 C 3.928 0.016 20.241 6.394 11 6 C 3.843 -0.009 20.703 6.472 12 1 H 0.924 0.045 2.384 2.415 13 1 H 0.923 0.041 2.439 2.442 14 1 H 0.924 0.076 2.024 2.225 15 1 H 0.923 0.054 2.270 2.356 16 1 H 0.924 0.048 2.339 2.392 17 1 H 0.923 0.052 2.297 2.370 18 1 H 0.924 0.076 2.016 2.220 19 1 H 0.924 0.057 2.236 2.338 20 1 H 0.924 0.054 2.275 2.359 21 1 H 0.923 0.054 2.266 2.354 22 1 H 0.924 0.077 2.011 2.218 23 1 H 0.924 0.057 2.232 2.337 24 6 C 2.844 -0.110 30.775 9.092 25 6 C 2.935 0.017 27.622 8.619 26 6 C 3.759 -0.114 22.731 6.797 27 6 C 3.810 -0.075 21.934 6.666 28 6 C 3.862 0.091 19.031 6.204 29 6 C 3.758 -0.117 22.787 6.806 30 6 C 3.766 -0.129 23.009 6.837 31 6 C 2.843 -0.126 31.209 9.155 32 6 C 2.935 0.025 27.437 8.591 33 6 C 3.759 -0.118 22.815 6.810 34 6 C 3.810 -0.080 22.023 6.680 35 6 C 3.849 0.092 19.027 6.204 36 6 C 3.760 -0.114 22.738 6.798 37 6 C 3.762 -0.129 23.025 6.840 38 6 C 2.844 -0.112 30.818 9.098 39 6 C 2.936 0.019 27.595 8.615 40 6 C 3.758 -0.109 22.626 6.782 41 6 C 3.813 -0.078 21.987 6.674 42 6 C 3.851 0.092 19.033 6.205 43 6 C 3.759 -0.117 22.794 6.806 44 6 C 3.762 -0.127 22.985 6.834 45 1 H 0.926 0.024 2.668 2.554 46 1 H 0.926 0.032 2.558 2.501 47 1 H 0.925 0.055 2.262 2.352 48 1 H 0.925 0.038 2.475 2.460 49 1 H 0.924 0.046 2.366 2.405 50 1 H 0.924 0.053 2.281 2.362 51 1 H 0.924 0.043 2.405 2.425 52 1 H 0.925 0.052 2.296 2.369 53 1 H 0.925 0.047 2.353 2.399 54 1 H 0.925 0.039 2.458 2.452 55 1 H 0.925 0.059 2.206 2.323 56 1 H 0.924 0.077 2.013 2.219 57 1 H 0.925 0.068 2.112 2.273 58 1 H 0.926 0.056 2.240 2.341 59 1 H 0.926 0.035 2.517 2.481 60 1 H 0.924 0.052 2.293 2.368 61 1 H 0.925 0.056 2.248 2.345 62 1 H 0.925 0.045 2.384 2.415 63 1 H 0.924 0.047 2.353 2.399 64 1 H 0.925 0.050 2.316 2.380 65 1 H 0.925 0.039 2.464 2.455 66 1 H 0.925 0.044 2.392 2.418 67 1 H 0.925 0.043 2.408 2.427 68 1 H 0.925 0.060 2.205 2.322 69 1 H 0.925 0.054 2.268 2.355 70 1 H 0.924 0.074 2.044 2.236 71 1 H 0.926 0.027 2.627 2.535 72 1 H 0.926 0.025 2.655 2.548 73 1 H 0.924 0.075 2.033 2.230 74 1 H 0.924 0.045 2.387 2.416 75 1 H 0.925 0.043 2.409 2.427 76 1 H 0.924 0.043 2.413 2.429 77 1 H 0.924 0.042 2.424 2.435 78 1 H 0.925 0.037 2.489 2.467 79 1 H 0.925 0.042 2.416 2.431 80 1 H 0.925 0.049 2.331 2.388 81 1 H 0.925 0.066 2.131 2.283 82 1 H 0.925 0.061 2.185 2.312 83 1 H 0.925 0.057 2.240 2.341 84 7 N 3.312 -0.316 28.119 7.876 85 1 H 0.860 0.214 1.038 1.596 86 1 H 0.859 0.215 1.031 1.591 87 1 H 0.860 0.211 1.052 1.607 Mol. C6AA /au·bohr⁶ : 64879.642672 Mol. C8AA /au·bohr⁸ : 1694037.413964 Mol. α(0) /au : 395.950261 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.283 -- 8 Mo 1.077 2 C 1.001 28 C 0.983 2 6 C 3.983 -- 1 N 1.001 3 C 0.978 20 H 0.956 21 H 0.936 3 6 C 3.963 -- 2 C 0.978 4 N 0.967 23 H 0.965 22 H 0.950 4 7 N 3.516 -- 11 C 0.968 3 C 0.967 5 C 0.966 8 Mo 0.476 5 6 C 3.957 -- 6 C 0.974 4 N 0.966 19 H 0.965 18 H 0.954 6 6 C 3.987 -- 7 N 1.011 5 C 0.974 16 H 0.954 17 H 0.928 7 7 N 3.174 -- 6 C 1.011 35 C 0.996 8 Mo 0.951 8 42 Mo 5.261 -- 1 N 1.077 9 N 1.007 7 N 0.951 84 N 0.494 4 N 0.476 9 7 N 3.249 -- 8 Mo 1.007 10 C 0.999 42 C 0.988 10 6 C 3.986 -- 9 N 0.999 11 C 0.986 12 H 0.951 13 H 0.936 11 6 C 3.968 -- 10 C 0.986 4 N 0.968 15 H 0.964 14 H 0.948 12 1 H 0.997 -- 10 C 0.951 13 1 H 0.997 -- 10 C 0.936 14 1 H 0.993 -- 11 C 0.948 15 1 H 0.996 -- 11 C 0.964 16 1 H 0.997 -- 6 C 0.954 17 1 H 0.993 -- 6 C 0.928 18 1 H 0.993 -- 5 C 0.954 19 1 H 0.995 -- 5 C 0.965 20 1 H 0.996 -- 2 C 0.956 21 1 H 0.995 -- 2 C 0.936 22 1 H 0.993 -- 3 C 0.950 23 1 H 0.996 -- 3 C 0.965 24 6 C 3.985 -- 25 C 1.924 45 H 0.976 46 H 0.975 25 6 C 3.986 -- 24 C 1.924 26 C 1.025 27 C 1.009 26 6 C 3.995 -- 25 C 1.025 48 H 0.985 47 H 0.970 49 H 0.968 27 6 C 3.990 -- 25 C 1.009 51 H 0.963 50 H 0.957 28 C 0.941 28 6 C 3.974 -- 30 C 0.986 1 N 0.983 29 C 0.981 27 C 0.941 29 6 C 3.987 -- 28 C 0.981 52 H 0.981 53 H 0.980 54 H 0.980 30 6 C 3.987 -- 28 C 0.986 57 H 0.976 55 H 0.962 56 H 0.932 31 6 C 3.982 -- 32 C 1.878 59 H 0.971 58 H 0.946 32 6 C 3.983 -- 31 C 1.878 33 C 1.029 34 C 1.014 33 6 C 3.993 -- 32 C 1.029 62 H 0.984 61 H 0.970 60 H 0.964 34 6 C 3.983 -- 32 C 1.014 64 H 0.973 63 H 0.960 35 C 0.939 35 6 C 3.976 -- 7 N 0.996 37 C 0.984 36 C 0.976 34 C 0.939 36 6 C 3.988 -- 67 H 0.982 65 H 0.978 35 C 0.976 66 H 0.976 37 6 C 3.989 -- 35 C 0.984 68 H 0.981 69 H 0.965 70 H 0.937 38 6 C 3.983 -- 39 C 1.918 72 H 0.976 71 H 0.976 39 6 C 3.988 -- 38 C 1.918 40 C 1.025 41 C 1.016 40 6 C 3.993 -- 39 C 1.025 75 H 0.984 74 H 0.969 73 H 0.916 41 6 C 3.989 -- 39 C 1.016 76 H 0.972 77 H 0.953 42 C 0.942 42 6 C 3.973 -- 9 N 0.988 44 C 0.987 43 C 0.977 41 C 0.942 43 6 C 3.991 -- 79 H 0.984 78 H 0.984 42 C 0.977 80 H 0.975 44 6 C 3.992 -- 42 C 0.987 82 H 0.980 83 H 0.959 81 H 0.950 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.975 47 1 H 0.997 -- 26 C 0.970 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.968 50 1 H 0.997 -- 27 C 0.957 51 1 H 0.998 -- 27 C 0.963 52 1 H 0.996 -- 29 C 0.981 53 1 H 0.997 -- 29 C 0.980 54 1 H 0.998 -- 29 C 0.980 55 1 H 0.996 -- 30 C 0.962 56 1 H 0.994 -- 30 C 0.932 57 1 H 0.994 -- 30 C 0.976 58 1 H 0.996 -- 31 C 0.946 59 1 H 0.998 -- 31 C 0.971 60 1 H 0.997 -- 33 C 0.964 61 1 H 0.997 -- 33 C 0.970 62 1 H 0.998 -- 33 C 0.984 63 1 H 0.997 -- 34 C 0.960 64 1 H 0.996 -- 34 C 0.973 65 1 H 0.998 -- 36 C 0.978 66 1 H 0.997 -- 36 C 0.976 67 1 H 0.997 -- 36 C 0.982 68 1 H 0.996 -- 37 C 0.981 69 1 H 0.997 -- 37 C 0.965 70 1 H 0.994 -- 37 C 0.937 71 1 H 0.999 -- 38 C 0.976 72 1 H 0.999 -- 38 C 0.976 73 1 H 0.994 -- 40 C 0.916 74 1 H 0.998 -- 40 C 0.969 75 1 H 0.998 -- 40 C 0.984 76 1 H 0.998 -- 41 C 0.972 77 1 H 0.998 -- 41 C 0.953 78 1 H 0.999 -- 43 C 0.984 79 1 H 0.997 -- 43 C 0.984 80 1 H 0.996 -- 43 C 0.975 81 1 H 0.995 -- 44 C 0.950 82 1 H 0.995 -- 44 C 0.980 83 1 H 0.996 -- 44 C 0.959 84 7 N 3.372 -- 85 H 0.919 87 H 0.919 86 H 0.889 8 Mo 0.494 85 1 H 0.951 -- 84 N 0.919 86 1 H 0.952 -- 84 N 0.889 87 1 H 0.953 -- 84 N 0.919 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.781 -7.989 7.360 full: -8.804 -8.395 7.135 35.846 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 22.165 101.592 -2.044 -101.555 -72.627 -20.121 q+dip: 22.023 107.433 4.015 -99.303 -74.819 -26.038 full: 22.053 107.075 4.851 -99.905 -74.154 -26.903 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 544.7119744 center of mass at/Å : -4.0893596 -4.3289557 4.0273561 moments of inertia/u·Å² : 0.3420386E+04 0.4527425E+04 0.5813707E+04 rotational constants/cm⁻¹ : 0.4928576E-02 0.3723448E-02 0.2899636E-02 * 76 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4528084 2 6 C 3 6 C 1.5307080 3 6 C 4 7 N 1.4683020 4 7 N 5 6 C 1.4718085 5 6 C 6 6 C 1.5327140 6 6 C 7 7 N 1.4494949 1 7 N 8 42 Mo 1.9554795 7 7 N 8 42 Mo 1.9953266 (max) 8 42 Mo 9 7 N 1.9903602 9 7 N 10 6 C 1.4591224 4 7 N 11 6 C 1.4641292 10 6 C 11 6 C 1.5227188 10 6 C 12 1 H 1.0944952 10 6 C 13 1 H 1.1021569 11 6 C 14 1 H 1.0944810 11 6 C 15 1 H 1.0980344 6 6 C 16 1 H 1.0926731 6 6 C 17 1 H 1.0988716 5 6 C 18 1 H 1.0918155 5 6 C 19 1 H 1.0959449 2 6 C 20 1 H 1.0918383 2 6 C 21 1 H 1.0993851 3 6 C 22 1 H 1.0928653 3 6 C 23 1 H 1.0966095 24 6 C 25 6 C 1.3250515 1 7 N 28 6 C 1.4574084 28 6 C 29 6 C 1.5385232 28 6 C 30 6 C 1.5298692 31 6 C 32 6 C 1.3296841 7 7 N 35 6 C 1.4542577 35 6 C 37 6 C 1.5379394 38 6 C 39 6 C 1.3245856 9 7 N 42 6 C 1.4635093 42 6 C 44 6 C 1.5308520 24 6 C 45 1 H 1.0775642 24 6 C 46 1 H 1.0764758 26 6 C 47 1 H 1.0874646 26 6 C 48 1 H 1.0872129 26 6 C 49 1 H 1.0910095 27 6 C 50 1 H 1.0932270 27 6 C 51 1 H 1.0911907 29 6 C 52 1 H 1.0858719 29 6 C 53 1 H 1.0885458 29 6 C 54 1 H 1.0862351 30 6 C 55 1 H 1.0877780 30 6 C 56 1 H 1.0917727 30 6 C 57 1 H 1.0861658 31 6 C 58 1 H 1.0780442 31 6 C 59 1 H 1.0791246 33 6 C 60 1 H 1.0904962 33 6 C 61 1 H 1.0885600 33 6 C 62 1 H 1.0875128 34 6 C 63 1 H 1.0920775 34 6 C 64 1 H 1.0899551 36 6 C 65 1 H 1.0859316 36 6 C 66 1 H 1.0879339 36 6 C 67 1 H 1.0871768 37 6 C 68 1 H 1.0873396 37 6 C 69 1 H 1.0845704 37 6 C 70 1 H 1.0925736 38 6 C 71 1 H 1.0775606 38 6 C 72 1 H 1.0774580 40 6 C 73 1 H 1.0967545 40 6 C 74 1 H 1.0906547 40 6 C 75 1 H 1.0872541 41 6 C 76 1 H 1.0908017 41 6 C 77 1 H 1.0915693 43 6 C 78 1 H 1.0865750 43 6 C 79 1 H 1.0869254 43 6 C 80 1 H 1.0882191 44 6 C 81 1 H 1.0889662 44 6 C 82 1 H 1.0870153 44 6 C 83 1 H 1.0882373 84 7 N 85 1 H 1.0192738 (min) 84 7 N 86 1 H 1.0297198 84 7 N 87 1 H 1.0194466 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0891955 1.1021569 1.0764758 6 C 6 C 10 1.4702646 1.5385232 1.3245856 1 H 7 N 3 1.0228134 1.0297198 1.0192738 6 C 7 N 9 1.4600934 1.4718085 1.4494949 7 N 42 Mo 3 1.9803888 1.9953266 1.9554795 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 24.25 28.41 36.30 42.55 44.36 49.26 eigval : 57.31 62.61 72.46 83.21 99.47 102.04 eigval : 109.63 114.55 127.58 138.24 139.83 140.47 eigval : 147.96 158.93 171.14 182.59 185.48 190.54 eigval : 211.39 218.23 220.14 221.98 226.65 236.83 eigval : 240.18 245.41 255.86 261.70 265.97 276.30 eigval : 279.76 286.38 302.46 314.06 324.48 328.54 eigval : 340.21 348.38 354.49 365.57 368.90 374.98 eigval : 379.68 387.16 393.31 396.42 408.38 414.62 eigval : 418.97 423.97 439.56 442.52 446.91 450.21 eigval : 460.21 465.56 473.70 484.09 512.95 524.65 eigval : 532.53 545.29 552.06 558.09 571.04 574.49 eigval : 583.24 589.95 598.88 700.85 705.46 711.27 eigval : 773.03 795.15 800.96 814.93 857.20 861.86 eigval : 872.81 882.98 886.04 891.05 894.79 897.38 eigval : 904.00 906.53 913.34 915.23 937.33 944.99 eigval : 946.20 953.22 956.21 959.15 962.96 965.36 eigval : 973.19 977.80 979.44 985.48 988.38 994.61 eigval : 1003.55 1007.73 1011.17 1024.51 1024.89 1032.21 eigval : 1034.56 1038.81 1043.37 1044.07 1046.29 1057.99 eigval : 1062.59 1075.65 1087.59 1093.26 1126.44 1129.27 eigval : 1135.80 1140.70 1143.28 1151.52 1163.41 1167.85 eigval : 1174.58 1182.94 1197.15 1206.40 1210.90 1218.51 eigval : 1227.32 1238.04 1242.21 1243.43 1248.21 1253.77 eigval : 1266.08 1272.14 1284.30 1286.22 1299.33 1302.97 eigval : 1305.33 1307.49 1318.58 1323.21 1328.36 1330.15 eigval : 1342.05 1376.39 1384.14 1389.32 1391.84 1395.30 eigval : 1397.48 1405.77 1407.10 1408.73 1410.99 1421.31 eigval : 1421.98 1450.55 1453.18 1458.61 1459.40 1461.55 eigval : 1463.21 1466.68 1467.28 1470.69 1471.44 1473.17 eigval : 1475.23 1476.40 1477.29 1480.86 1482.73 1484.74 eigval : 1486.78 1488.97 1493.54 1495.43 1495.84 1498.17 eigval : 1500.10 1507.45 1510.08 1520.57 1524.03 1541.51 eigval : 1697.64 1718.45 1723.48 2822.27 2866.86 2872.98 eigval : 2900.88 2903.13 2915.13 2921.21 2939.11 2952.87 eigval : 2958.03 2958.57 2963.76 2967.58 2968.33 2969.36 eigval : 2972.18 2972.61 2979.96 2983.78 2990.08 2990.40 eigval : 2991.34 2996.96 2997.52 3000.15 3012.18 3017.49 eigval : 3021.09 3022.21 3022.76 3023.21 3029.03 3030.57 eigval : 3033.41 3037.05 3037.21 3038.25 3040.62 3041.47 eigval : 3043.63 3044.82 3050.93 3051.37 3056.29 3059.96 eigval : 3081.60 3094.95 3100.59 3111.64 3113.66 3123.52 eigval : 3173.18 3364.29 3371.68 reduced masses (amu) 1: 18.95 2: 17.00 3: 13.07 4: 21.58 5: 15.39 6: 23.06 7: 12.45 8: 12.50 9: 10.04 10: 10.69 11: 10.17 12: 11.78 13: 13.01 14: 12.34 15: 10.82 16: 12.50 17: 15.21 18: 7.74 19: 8.91 20: 12.27 21: 12.93 22: 6.77 23: 10.86 24: 17.82 25: 15.12 26: 11.98 27: 21.03 28: 16.86 29: 14.16 30: 10.24 31: 10.76 32: 7.78 33: 11.53 34: 11.28 35: 12.18 36: 4.59 37: 6.81 38: 7.07 39: 8.31 40: 15.79 41: 16.97 42: 7.53 43: 14.56 44: 17.46 45: 32.78 46: 12.37 47: 16.42 48: 14.64 49: 8.55 50: 13.46 51: 7.35 52: 5.04 53: 9.96 54: 8.91 55: 8.62 56: 7.18 57: 7.98 58: 8.22 59: 7.04 60: 8.03 61: 8.95 62: 8.83 63: 8.61 64: 8.78 65: 9.24 66: 8.19 67: 8.61 68: 8.40 69: 8.66 70: 10.05 71: 8.44 72: 10.28 73: 4.60 74: 9.93 75: 7.96 76: 8.69 77: 8.69 78: 6.66 79: 9.79 80: 9.00 81: 10.08 82: 2.82 83: 3.08 84: 3.12 85: 6.73 86: 8.75 87: 8.71 88: 8.85 89: 7.05 90: 6.94 91: 7.73 92: 7.71 93: 7.44 94: 4.51 95: 4.34 96: 5.98 97: 6.06 98: 6.34 99: 7.05 100: 6.12 101: 6.25 102: 6.29 103: 6.48 104: 5.11 105: 6.24 106: 6.05 107: 7.36 108: 6.99 109: 6.40 110: 4.94 111: 6.51 112: 5.93 113: 6.65 114: 5.44 115: 5.41 116: 4.59 117: 4.74 118: 5.03 119: 4.53 120: 4.82 121: 4.55 122: 7.81 123: 6.75 124: 4.87 125: 7.38 126: 7.44 127: 6.77 128: 9.93 129: 9.94 130: 9.13 131: 6.60 132: 6.53 133: 5.30 134: 5.11 135: 6.75 136: 7.43 137: 7.82 138: 7.05 139: 7.16 140: 7.43 141: 5.76 142: 7.47 143: 5.90 144: 5.41 145: 4.91 146: 6.64 147: 5.21 148: 7.83 149: 8.10 150: 7.00 151: 3.13 152: 5.98 153: 6.48 154: 8.46 155: 3.85 156: 4.30 157: 4.76 158: 4.60 159: 5.67 160: 4.07 161: 3.61 162: 3.56 163: 3.94 164: 3.36 165: 3.22 166: 2.90 167: 3.17 168: 2.79 169: 2.94 170: 2.96 171: 2.92 172: 2.96 173: 2.88 174: 2.41 175: 2.60 176: 1.88 177: 1.63 178: 1.92 179: 1.85 180: 1.94 181: 1.96 182: 1.72 183: 1.65 184: 1.80 185: 1.65 186: 1.68 187: 1.67 188: 1.73 189: 1.62 190: 1.71 191: 1.68 192: 1.73 193: 1.64 194: 1.66 195: 1.64 196: 1.62 197: 1.70 198: 1.66 199: 1.61 200: 1.57 201: 1.65 202: 1.66 203: 1.67 204: 1.63 205: 11.24 206: 11.25 207: 11.26 208: 1.77 209: 1.76 210: 1.78 211: 1.72 212: 1.74 213: 1.75 214: 1.75 215: 1.64 216: 1.71 217: 1.77 218: 1.65 219: 1.70 220: 1.69 221: 1.86 222: 1.66 223: 1.74 224: 1.82 225: 1.67 226: 1.72 227: 1.80 228: 1.72 229: 1.59 230: 1.85 231: 1.56 232: 1.67 233: 1.97 234: 1.81 235: 1.60 236: 1.80 237: 1.79 238: 1.79 239: 1.84 240: 1.71 241: 1.90 242: 1.82 243: 1.68 244: 1.70 245: 1.63 246: 1.84 247: 1.61 248: 1.46 249: 1.61 250: 1.48 251: 1.56 252: 1.62 253: 1.55 254: 1.52 255: 1.58 256: 2.03 257: 2.08 258: 2.03 259: 1.82 260: 1.98 261: 1.56 IR intensities (km·mol⁻¹) 1: 1.69 2: 0.92 3: 0.33 4: 1.45 5: 1.16 6: 1.42 7: 0.62 8: 0.14 9: 0.11 10: 0.35 11: 0.40 12: 0.22 13: 0.38 14: 0.46 15: 0.34 16: 0.98 17: 0.95 18: 0.23 19: 0.07 20: 1.11 21: 0.63 22: 2.01 23: 0.89 24: 1.23 25: 1.35 26: 6.80 27: 5.38 28: 3.02 29: 1.08 30: 19.47 31: 0.42 32: 5.72 33: 11.20 34: 3.30 35: 3.84 36: 3.86 37: 4.54 38: 0.45 39: 3.22 40: 0.83 41: 13.69 42: 4.32 43: 1.52 44: 1.19 45: 32.31 46: 7.60 47: 5.68 48: 12.11 49: 6.09 50: 21.94 51: 5.90 52: 13.53 53: 4.74 54: 2.48 55: 13.20 56: 1.60 57: 1.88 58: 0.38 59: 2.43 60: 1.18 61: 2.96 62: 5.18 63: 2.21 64: 2.77 65: 2.99 66: 0.79 67: 2.47 68: 2.24 69: 0.09 70: 4.75 71: 13.78 72: 42.04 73: 61.72 74: 12.93 75: 11.90 76: 6.38 77: 27.00 78: 80.54 79: 28.19 80: 14.91 81: 11.32 82: 0.88 83: 1.08 84: 0.99 85: 12.51 86: 14.73 87: 40.56 88: 2.89 89: 22.38 90: 23.14 91: 4.92 92: 8.75 93: 4.12 94: 31.42 95: 32.38 96: 1.61 97: 14.46 98: 5.39 99: 7.39 100: 6.74 101: 6.30 102: 14.07 103: 20.90 104: 0.10 105: 3.51 106: 11.30 107: 5.15 108: 5.43 109: 9.89 110: 0.83 111: 9.13 112: 3.01 113: 9.36 114: 0.75 115: 12.86 116: 4.45 117: 11.97 118: 3.95 119: 2.09 120: 2.42 121: 4.41 122: 6.21 123: 3.59 124: 1.58 125: 16.50 126: 9.56 127: 19.47 128: 4.18 129: 36.89 130: 12.34 131: 39.58 132: 38.54 133: 5.87 134: 58.82 135: 9.97 136: 29.98 137: 27.19 138: 83.72 139:108.81 140:118.98 141: 11.48 142: 44.62 143: 17.79 144: 6.93 145: 50.33 146: 28.20 147: 37.48 148: 55.28 149: 26.38 150: 71.51 151:257.07 152: 33.92 153: 3.97 154: 20.18 155: 7.85 156: 22.09 157: 13.55 158: 29.53 159: 24.24 160: 0.99 161: 7.01 162: 5.21 163: 7.79 164: 8.21 165: 2.02 166: 1.94 167: 5.37 168: 7.52 169: 6.04 170: 2.94 171: 4.75 172: 17.50 173: 2.65 174: 14.02 175: 9.94 176: 6.57 177: 11.82 178: 0.16 179: 2.25 180: 0.97 181: 2.89 182: 3.64 183: 4.93 184: 1.87 185: 0.95 186: 9.73 187: 8.49 188: 2.13 189: 2.81 190: 4.71 191: 11.66 192: 0.45 193: 0.47 194: 2.15 195: 5.26 196: 3.92 197: 1.10 198: 4.08 199: 5.97 200: 5.72 201: 2.05 202: 13.81 203: 32.82 204: 41.35 205: 35.70 206: 32.22 207: 52.24 208: 45.96 209: 22.73 210: 34.25 211: 30.21 212: 53.70 213: 50.31 214: 67.52 215: 64.82 216: 20.46 217: 19.56 218: 34.27 219: 40.15 220: 10.81 221: 41.31 222: 85.09 223: 7.95 224: 39.54 225: 53.81 226: 13.14 227: 34.64 228: 47.81 229: 60.35 230: 13.58 231: 62.40 232: 52.41 233: 24.05 234: 3.54 235: 33.50 236: 52.50 237: 82.32 238: 58.24 239: 9.74 240: 45.90 241: 29.04 242: 77.14 243: 40.80 244: 41.72 245: 61.57 246: 43.91 247: 36.39 248: 73.88 249: 15.00 250: 59.57 251: 47.30 252: 25.23 253: 26.36 254: 48.28 255: 61.92 256: 66.66 257: 72.93 258: 65.04 259:327.43 260: 56.74 261: 98.49 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 255 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 24.25 -1.86392 ( 5.24%) -1.27086 ( 94.76%) -1.30196 2 28.41 -1.77019 ( 9.44%) -1.22394 ( 90.56%) -1.27552 3 36.30 -1.62533 ( 21.74%) -1.15137 ( 78.26%) -1.25442 4 42.55 -1.53148 ( 34.41%) -1.10431 ( 65.59%) -1.25128 5 44.36 -1.50692 ( 38.25%) -1.09199 ( 61.75%) -1.25071 6 49.26 -1.44510 ( 48.51%) -1.06095 ( 51.49%) -1.24729 7 57.31 -1.35589 ( 63.32%) -1.01610 ( 36.68%) -1.23125 8 62.61 -1.30390 ( 71.08%) -0.98993 ( 28.92%) -1.21311 9 72.46 -1.21803 ( 81.52%) -0.94661 ( 18.48%) -1.16787 10 83.21 -1.13704 ( 88.47%) -0.90564 ( 11.53%) -1.11035 11 99.47 -1.03298 ( 94.00%) -0.85277 ( 6.00%) -1.02217 12 102.04 -1.01819 ( 94.55%) -0.84523 ( 5.45%) -1.00877 13 109.63 -0.97657 ( 95.85%) -0.82396 ( 4.15%) -0.97024 14 114.55 -0.95119 ( 96.50%) -0.81096 ( 3.50%) -0.94628 15 127.58 -0.88915 ( 97.70%) -0.77905 ( 2.30%) -0.88661 16 138.24 -0.84320 ( 98.32%) -0.75528 ( 1.68%) -0.84172 17 139.83 -0.83669 ( 98.39%) -0.75190 ( 1.61%) -0.83532 18 140.47 -0.83407 ( 98.42%) -0.75054 ( 1.58%) -0.83275 19 147.96 -0.80451 ( 98.71%) -0.73515 ( 1.29%) -0.80362 20 158.93 -0.76400 ( 99.03%) -0.71396 ( 0.97%) -0.76351 21 171.14 -0.72240 ( 99.28%) -0.69204 ( 0.72%) -0.72218 22 182.59 -0.68627 ( 99.44%) -0.67284 ( 0.56%) -0.68619 23 185.48 -0.67756 ( 99.47%) -0.66820 ( 0.53%) -0.67751 24 190.54 -0.66267 ( 99.53%) -0.66022 ( 0.47%) -0.66265 25 211.39 -0.60573 ( 99.69%) -0.62946 ( 0.31%) -0.60580 26 218.23 -0.58847 ( 99.73%) -0.62002 ( 0.27%) -0.58855 27 220.14 -0.58377 ( 99.73%) -0.61745 ( 0.27%) -0.58386 28 221.98 -0.57926 ( 99.74%) -0.61497 ( 0.26%) -0.57936 29 226.65 -0.56807 ( 99.76%) -0.60881 ( 0.24%) -0.56816 30 236.83 -0.54460 ( 99.80%) -0.59580 ( 0.20%) -0.54470 31 240.18 -0.53712 ( 99.81%) -0.59163 ( 0.19%) -0.53723 32 245.41 -0.52574 ( 99.83%) -0.58526 ( 0.17%) -0.52584 33 255.86 -0.50383 ( 99.85%) -0.57290 ( 0.15%) -0.50393 34 261.70 -0.49207 ( 99.87%) -0.56621 ( 0.13%) -0.49216 35 265.97 -0.48368 ( 99.88%) -0.56142 ( 0.12%) -0.48378 36 276.30 -0.46405 ( 99.89%) -0.55013 ( 0.11%) -0.46415 37 279.76 -0.45771 ( 99.90%) -0.54645 ( 0.10%) -0.45780 38 286.38 -0.44580 ( 99.91%) -0.53951 ( 0.09%) -0.44589 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.122E+17 23755.673 148.548 144.934 ROT 0.229E+08 888.752 2.981 36.660 INT 0.280E+24 24644.425 151.529 181.594 TR 0.123E+29 1481.254 4.968 44.750 TOT 26125.6788 156.4972 226.3442 947.0240 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.416339E-01 0.810198E+00 0.107543E+00 0.702655E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -101.093576544567 Eh :: ::.................................................:: :: total energy -101.796231599697 Eh :: :: zero point energy 0.768564559180 Eh :: :: G(RRHO) w/o ZPVE -0.065909504049 Eh :: :: G(RRHO) contrib. 0.702655055131 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -101.796231599697 Eh | | TOTAL ENTHALPY -100.986033121247 Eh | | TOTAL FREE ENERGY -101.093576544567 Eh | | GRADIENT NORM 0.000335419542 Eh/α | | HOMO-LUMO GAP 2.121666465039 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:44:05.625 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 25.063 sec * cpu-time: 0 d, 0 h, 3 min, 17.226 sec * ratio c/w: 7.869 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.140 sec * cpu-time: 0 d, 0 h, 0 min, 1.077 sec * ratio c/w: 7.702 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.467 sec * cpu-time: 0 d, 0 h, 0 min, 35.363 sec * ratio c/w: 7.916 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.247 sec * cpu-time: 0 d, 0 h, 2 min, 39.294 sec * ratio c/w: 7.868 speedup